[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C25H32N5O3S+ — CID 2665298

IUPAC[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C25H31N5O3S/c1-5-20(29(3)4)23-27-28-25(30(23)15-18-9-7-6-8-10-18)34-17(2)24(31)26-14-19-11-12-21-22(13-19)33-16-32-21/h6-13,17,20H,5,14-16H2,1-4H3,(H,26,31)/p+1/t17-,20-/m0/s1
InChIKeyQYXRZSCTGZNJPW-PXNSSMCTSA-O
MW482.63 g/mol
LogP2.45
Rot. Bonds10

About [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 2665298) has the molecular formula C25H32N5O3S+ and a molecular weight of 482.63 g/mol. Its IUPAC name is [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID2665298
Molecular FormulaC25H32N5O3S+
Molecular Weight482.63 g/mol
Exact Mass482.22
IUPAC Name[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C25H31N5O3S/c1-5-20(29(3)4)23-27-28-25(30(23)15-18-9-7-6-8-10-18)34-17(2)24(31)26-14-19-11-12-21-22(13-19)33-16-32-21/h6-13,17,20H,5,14-16H2,1-4H3,(H,26,31)/p+1/t17-,20-/m0/s1
InChIKeyQYXRZSCTGZNJPW-PXNSSMCTSA-O
XLogP2.45
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-[4-benzyl-5-[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252597
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252607
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2541873
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 41137697
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189873
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 4814207

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 2665298) is [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@@H](c1nnc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1)[NH+](C)C.
What is the InChIKey of [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is QYXRZSCTGZNJPW-PXNSSMCTSA-O. The full InChI is InChI=1S/C25H31N5O3S/c1-5-20(29(3)4)23-27-28-25(30(23)15-18-9-7-6-8-10-18)34-17(2)24(31)26-14-19-11-12-21-22(13-19)33-16-32-21/h6-13,17,20H,5,14-16H2,1-4H3,(H,26,31)/p+1/t17-,20-/m0/s1.
What are the key properties of [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 482.63 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 2665298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).